Quantum state-to-state dynamics of C(3P) + H2(X1Σg+) → CH(2Π) + H(2S) reaction based on a new CH2 (X3A′′) potential energy surface

Abstract

Accurate quantum scattering dynamics calculations for the C(³P) + H₂(X¹Σ_g⁺) → CH(²Π) + H(²S) reaction on the ground X³A′′ potential energy surface were performed in the collision energy range of 1.0–2.0 eV. The present integral cross sections were compared with quasi-classical trajectory results, revealing a significant quantum effect. Further analysis showed that the quantum effect mainly occurred in the vibrational ground state and in all rotational excited states of the product. CH products were distributed in vibrational cold but rotational hot states. At low collision energy, the total differential cross section exhibited a mainly forward–backward scattering symmetry, while at high collision energy, forward scattering was dominant. The state-resolved differential cross sections and opacity functions showed that the vibrational excitation of the product was closely related to the reaction mechanism, and the rotational quantum number of the product was strongly dependent on the collision energy and total angular momentum J. These results indicated the presence of multiple reaction mechanisms in the reaction process. This study can help researchers gain a deeper understanding of the microscopic mechanism of the reaction and provide theoretical support for future experimental results.